7-(2-hydroxyethyl)-2-{2-[2-(trifluoromethyl)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 664349
• 分子式: C19H23F3N2O3
• 平均质量: 384.3927296
• 单一同位素质量: 384.16607727
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H23F3N2O3/c20-19(21,22)15-5-2-1-4-14(15)12-16(26)24-9-7-18(13-24)6-3-8-23(10-11-25)17(18)27/h1-2,4-5,25H,3,6-13H2
• InChIKey: HQDFAHIVNUZWMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-{2-[2-(trifluoromethyl)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-{2-[2-(trifluoromethyl)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-{[2-(trifluoromethyl)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3910588
• LogD (pH = 7.4): 1.3910592
• Log P: 1.3910592
• 摩尔折射率: 93.8601 cm^3
• 极化性: 35.166348 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.24
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5